data_XXM
#

_chem_comp.id                                   XXM
_chem_comp.name                                 "3-C-(hydroxylmethyl)-alpha-D-erythrofuranose"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C5 H10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;alpha-D-apiose; 3-C-(hydroxylmethyl)-alpha-D-erythrose; 3-C-(hydroxylmethyl)-D-erythrose;
3-C-(hydroxylmethyl)-erythrose; (2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-02-24
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       150.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XXM
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5IBQ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  XXM  alpha-D-apiose                                     PDB  ?  
2  XXM  "3-C-(hydroxylmethyl)-alpha-D-erythrose"           PDB  ?  
3  XXM  "3-C-(hydroxylmethyl)-D-erythrose"                 PDB  ?  
4  XXM  "3-C-(hydroxylmethyl)-erythrose"                   PDB  ?  
5  XXM  "(2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol"  PDB  ?  
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
XXM  O5   O01  O  0  1  N  N  N  23.587  22.004  21.183   3.097  -0.168   0.070  O5   XXM   1  
XXM  C5   C02  C  0  1  N  N  N  24.783  21.505  21.829   1.965   0.393   0.738  C5   XXM   2  
XXM  C3   C03  C  0  1  N  N  R  25.771  20.965  20.822   0.693   0.055  -0.043  C3   XXM   3  
XXM  O3   O04  O  0  1  N  N  N  25.116  19.946  20.036   0.789   0.511  -1.393  O3   XXM   4  
XXM  C4   C05  C  0  1  N  N  N  26.105  22.136  19.773   0.402  -1.467   0.008  C4   XXM   5  
XXM  O4   O06  O  0  1  N  N  N  27.543  22.460  20.175  -1.024  -1.544  -0.205  O4   XXM   6  
XXM  C1   C07  C  0  1  N  N  S  28.162  21.329  20.597  -1.618  -0.463   0.534  C1   XXM   7  
XXM  O1   O08  O  0  1  N  Y  N  28.600  20.497  19.646  -2.762   0.032  -0.165  O1   XXM   8  
XXM  C2   C09  C  0  1  N  N  R  26.938  20.570  21.425  -0.556   0.647   0.653  C2   XXM   9  
XXM  O2   O10  O  0  1  N  N  N  27.219  19.159  21.508  -0.991   1.830  -0.021  O2   XXM  10  
XXM  HO5  H1   H  0  1  N  Y  N  22.987  22.336  21.840   3.940   0.008   0.510  HO5  XXM  11  
XXM  H51  H2   H  0  1  N  N  N  24.504  20.699  22.524   1.895  -0.020   1.744  H51  XXM  12  
XXM  H52  H3   H  0  1  N  N  N  25.256  22.325  22.389   2.078   1.476   0.797  H52  XXM  13  
XXM  HO3  H4   H  0  1  N  Y  N  24.886  19.213  20.595   1.556   0.167  -1.871  HO3  XXM  14  
XXM  H41  H5   H  0  1  N  N  N  25.440  23.003  19.905   0.937  -1.987  -0.786  H41  XXM  15  
XXM  H42  H6   H  0  1  N  N  N  26.043  21.781  18.734   0.667  -1.876   0.983  H42  XXM  16  
XXM  H1   H7   H  0  1  N  N  N  28.953  21.558  21.326  -1.908  -0.808   1.526  H1   XXM  17  
XXM  HO1  H8   H  0  1  N  Y  N  29.014  19.743  20.050  -3.464  -0.623  -0.283  HO1  XXM  18  
XXM  H2   H9   H  0  1  N  N  N  26.971  20.983  22.444  -0.344   0.861   1.701  H2   XXM  19  
XXM  HO2  H10  H  0  1  N  Y  N  26.520  18.724  21.981  -1.771   2.243   0.373  HO2  XXM  20  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
XXM  O1  C1   SING  N  N   1  
XXM  C4  O4   SING  N  N   2  
XXM  C4  C3   SING  N  N   3  
XXM  O3  C3   SING  N  N   4  
XXM  O4  C1   SING  N  N   5  
XXM  C1  C2   SING  N  N   6  
XXM  C3  C2   SING  N  N   7  
XXM  C3  C5   SING  N  N   8  
XXM  O5  C5   SING  N  N   9  
XXM  C2  O2   SING  N  N  10  
XXM  O5  HO5  SING  N  N  11  
XXM  C5  H51  SING  N  N  12  
XXM  C5  H52  SING  N  N  13  
XXM  O3  HO3  SING  N  N  14  
XXM  C4  H41  SING  N  N  15  
XXM  C4  H42  SING  N  N  16  
XXM  C1  H1   SING  N  N  17  
XXM  O1  HO1  SING  N  N  18  
XXM  C2  H2   SING  N  N  19  
XXM  O2  HO2  SING  N  N  20  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
XXM  SMILES            ACDLabs               12.01  "OCC1(C(C(OC1)O)O)O"  
XXM  InChI             InChI                 1.03   "InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4-,5+/m0/s1"  
XXM  InChIKey          InChI                 1.03   ASNHGEVAWNWCRQ-VAYJURFESA-N  
XXM  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@]1(O)CO[C@H](O)[C@@H]1O"  
XXM  SMILES            CACTVS                3.385  "OC[C]1(O)CO[CH](O)[CH]1O"  
XXM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C1[C@@]([C@H]([C@H](O1)O)O)(CO)O"  
XXM  SMILES            "OpenEye OEToolkits"  2.0.4  "C1C(C(C(O1)O)O)(CO)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
XXM  "SYSTEMATIC NAME"                      ACDLabs               12.01  "(2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol"  
XXM  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  2.0.4  "(2~{S},3~{R},4~{R})-4-(hydroxymethyl)oxolane-2,3,4-triol"  
XXM  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DApia  
XXM  "COMMON NAME"                          GMML                  1.0    a-D-erythrofuranose  
XXM  "SNFG CARBOHYDRATE SYMBOL"             GMML                  1.0    Api  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
XXM  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
XXM  "CARBOHYDRATE RING"                    furanose  PDB  ?  
XXM  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
XXM  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XXM  "Create component"          2016-02-24  RCSB  
XXM  "Initial release"           2016-04-20  RCSB  
XXM  "Other modification"        2019-08-12  RCSB  
XXM  "Other modification"        2019-12-19  RCSB  
XXM  "Other modification"        2020-07-03  RCSB  
XXM  "Modify name"               2020-07-17  RCSB  
XXM  "Modify synonyms"           2020-07-17  RCSB  
XXM  "Modify atom id"            2020-07-17  RCSB  
XXM  "Modify component atom id"  2020-07-17  RCSB  
##
